Effect of Ligandhyphen;Field Terms in Approximate Molecularhyphen;Orbital Calculations on Metal Complexes

摘要

An approximate molecularhyphen;orbital scheme is developed and used to assess the contribution of ligandhyphen;field terms in calculations of the electronic structure of inorganic complexes. Comparative calculations on the MnO4minus;ion by this and other methods are presented, and it is shown that the selfhyphen;consistent charge distribution, and hence the interpretation of the nature of the bonding, is critically dependent on the formalism of the offhyphen;diagonal elements.